2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol

C12H13Cl2N3O — CID 103854969

IUPAC2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Cl)cc(Cl)c1O)c1cn[nH]c1
InChIInChI=1S/C12H13Cl2N3O/c1-7(9-5-16-17-6-9)15-4-8-2-10(13)3-11(14)12(8)18/h2-3,5-7,15,18H,4H2,1H3,(H,16,17)
InChIKeyRPAFTLXQOUYHIM-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.27
Rot. Bonds4

About 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol

2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol (PubChem CID 103854969) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
PubChem CID103854969
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
SMILESCC(NCc1cc(Cl)cc(Cl)c1O)c1cn[nH]c1
InChIInChI=1S/C12H13Cl2N3O/c1-7(9-5-16-17-6-9)15-4-8-2-10(13)3-11(14)12(8)18/h2-3,5-7,15,18H,4H2,1H3,(H,16,17)
InChIKeyRPAFTLXQOUYHIM-UHFFFAOYSA-N
XLogP3.27
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854966
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854906
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanoate
CID 60780743
2,4-dichloro-6-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenol
CID 61192165
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
CID 115691167

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol (CID 103854969) is 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol is CC(NCc1cc(Cl)cc(Cl)c1O)c1cn[nH]c1.
What is the InChIKey of 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol?
The InChIKey is RPAFTLXQOUYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(9-5-16-17-6-9)15-4-8-2-10(13)3-11(14)12(8)18/h2-3,5-7,15,18H,4H2,1H3,(H,16,17).
What are the key properties of 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol?
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol has a molecular weight of 286.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 103854969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).